Accurate and efficient linear scaling DFT calculations with universal applicability S Mohr, LE Ratcliff, L Genovese, D Caliste, P Boulanger, S Goedecker, ... Physical Chemistry Chemical Physics 17 (47), 31360-31370, 2015 | 155 | 2015 |

Challenges in large scale quantum mechanical calculations LE Ratcliff, S Mohr, G Huhs, T Deutsch, M Masella, L Genovese Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (1), e1290, 2017 | 135 | 2017 |

Daubechies wavelets for linear scaling density functional theory S Mohr, LE Ratcliff, P Boulanger, L Genovese, D Caliste, T Deutsch, ... The Journal of chemical physics 140 (20), 2014 | 131 | 2014 |

The ONETEP linear-scaling density functional theory program JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ... The Journal of chemical physics 152 (17), 2020 | 127 | 2020 |

MADNESS: A multiresolution, adaptive numerical environment for scientific simulation RJ Harrison, G Beylkin, FA Bischoff, JA Calvin, GI Fann, J Fosso-Tande, ... SIAM journal on scientific computing 38 (5), S123-S142, 2016 | 112 | 2016 |

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations LE Ratcliff, W Dawson, G Fisicaro, D Caliste, S Mohr, A Degomme, ... The Journal of chemical physics 152 (19), 2020 | 76 | 2020 |

Calculating optical absorption spectra for large systems using linear-scaling density functional theory LE Ratcliff, NDM Hine, PD Haynes Physical Review B 84 (16), 165131, 2011 | 75 | 2011 |

Toward fast and accurate evaluation of charge on-site energies and transfer integrals in supramolecular architectures using linear constrained density functional theory (CDFT … LE Ratcliff, L Grisanti, L Genovese, T Deutsch, T Neumann, D Danilov, ... Journal of chemical theory and computation 11 (5), 2077-2086, 2015 | 45 | 2015 |

The potential of imogolite nanotubes as (co-) photocatalysts: a linear-scaling density functional theory study E Poli, JD Elliott, LE Ratcliff, L Andrinopoulos, J Dziedzic, NDM Hine, ... Journal of Physics: Condensed Matter 28 (7), 074003, 2016 | 43 | 2016 |

Chemically selective alternatives to photoferroelectrics for polarization‐enhanced photocatalysis: the untapped potential of hybrid inorganic nanotubes JD Elliott, E Poli, I Scivetti, LE Ratcliff, L Andrinopoulos, J Dziedzic, ... Advanced Science 4 (2), 1600153, 2017 | 31 | 2017 |

Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo H Shin, A Benali, Y Luo, E Crabb, A Lopez-Bezanilla, LE Ratcliff, ... Physical Review Materials 2 (7), 075001, 2018 | 29 | 2018 |

Complexity reduction in large quantum systems: fragment identification and population analysis via a local optimized minimal basis S Mohr, M Masella, LE Ratcliff, L Genovese Journal of chemical theory and computation 13 (9), 4079-4088, 2017 | 25 | 2017 |

Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity W Dawson, A Degomme, M Stella, T Nakajima, LE Ratcliff, L Genovese Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (3), e1574, 2022 | 24 | 2022 |

Complexity reduction in density functional theory calculations of large systems: system partitioning and fragment embedding W Dawson, S Mohr, LE Ratcliff, T Nakajima, L Genovese Journal of Chemical Theory and Computation 16 (5), 2952-2964, 2020 | 22 | 2020 |

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory EW Tait, LE Ratcliff, MC Payne, PD Haynes, NDM Hine Journal of Physics: Condensed Matter 28 (19), 195202, 2016 | 21 | 2016 |

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers LE Ratcliff, A Degomme, JA Flores-Livas, S Goedecker, L Genovese Journal of Physics: Condensed Matter 30 (9), 095901, 2018 | 20 | 2018 |

Ab initio calculations of the optical absorption spectra of C 60-conjugated polymer hybrids LE Ratcliff, PD Haynes Physical Chemistry Chemical Physics 15 (31), 13024-13031, 2013 | 20 | 2013 |

Fragment approach to constrained density functional theory calculations using Daubechies wavelets LE Ratcliff, L Genovese, S Mohr, T Deutsch The Journal of Chemical Physics 142 (23), 2015 | 18 | 2015 |

Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer KM Pelzer, Á Vázquez-Mayagoitia, LE Ratcliff, S Tretiak, RA Bair, SK Gray, ... Chemical Science 8 (4), 2597-2609, 2017 | 17 | 2017 |

Designing a bioremediator: mechanistic models guide cellular and molecular specialization M Zaccaria, W Dawson, V Cristiglio, M Reverberi, LE Ratcliff, T Nakajima, ... Current Opinion in Biotechnology 62, 98-105, 2020 | 16 | 2020 |